GENERAL INFO
| Title: | /NMR_Files/Compound_1_Files/NMR_Files Conformer_4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494647 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Ross, Alicia |
| Formula: | C15H24O3 |
| Calculation type: | Single point Structure |
| Method(s): | RmPW1PW91 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -811.733782973 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -811.733783 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.2039 | 1.6423 | 0.4391 | 3.6269 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -101.9124 | -121.7942 | -110.1028 | -3.9682 | -4.6560 | -3.1432 |
Report data
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